TITL 2007jmw0010 in P2(1) CELL 0.71073 8.1461 5.9730 9.5815 90.000 100.940 90.000 ZERR 2.00 0.0003 0.0002 0.0003 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 20 24 4 4 MERG 4 OMIT -3.00 55.00 FMAP 2 PLAN 5 ACTA SIZE 0.3 0.1 0.01 BOND $H L.S. 6 TEMP -153.00 WGHT 0.030700 0.135900 FVAR 2.64356 O1 4 0.104753 0.874681 0.425822 11.00000 0.01902 0.02406 = 0.02837 -0.00114 0.00728 -0.00256 O2 4 0.991694 1.214225 0.154482 11.00000 0.02601 0.03747 = 0.03159 0.00522 0.01329 -0.00284 N1 3 0.398835 0.814737 0.308623 11.00000 0.01910 0.01686 = 0.02287 -0.00341 0.00465 -0.00320 N2 3 0.639820 0.975522 0.257593 11.00000 0.01834 0.02063 = 0.01869 -0.00029 0.00442 0.00057 C1 1 0.253425 0.998525 0.478142 11.00000 0.02087 0.02361 = 0.02729 -0.00503 0.00763 -0.00409 AFIX 23 H1A 2 0.320015 0.918109 0.560112 11.00000 -1.20000 H1B 2 0.222757 1.146482 0.512096 11.00000 -1.20000 AFIX 0 C2 1 0.359230 1.032210 0.365869 11.00000 0.02158 0.01848 = 0.02876 -0.00336 0.00764 -0.00211 AFIX 23 H2A 2 0.297890 1.126363 0.288082 11.00000 -1.20000 H2B 2 0.464059 1.110513 0.408003 11.00000 -1.20000 AFIX 0 C3 1 0.248960 0.679226 0.260467 11.00000 0.02363 0.02219 = 0.02551 -0.00252 0.00558 -0.00626 AFIX 23 H3A 2 0.281789 0.527853 0.233823 11.00000 -1.20000 H3B 2 0.179885 0.749027 0.175444 11.00000 -1.20000 AFIX 0 C4 1 0.147921 0.660925 0.377732 11.00000 0.02409 0.01985 = 0.02910 0.00072 0.00645 -0.00471 AFIX 23 H4A 2 0.044412 0.575227 0.342157 11.00000 -1.20000 H4B 2 0.213570 0.577312 0.458724 11.00000 -1.20000 AFIX 0 C5 1 0.528446 0.808866 0.233139 11.00000 0.01699 0.02101 = 0.01647 0.00044 0.00116 0.00160 C6 1 0.768559 0.973308 0.187508 11.00000 0.01690 0.02684 = 0.01806 0.00258 0.00255 0.00097 C7 1 0.793666 0.810445 0.091662 11.00000 0.02024 0.03565 = 0.01678 -0.00059 0.00363 0.00663 AFIX 43 H7 2 0.884941 0.817788 0.043106 11.00000 -1.20000 AFIX 0 C8 1 0.679692 0.635417 0.069316 11.00000 0.02579 0.03026 = 0.02024 -0.00794 0.00097 0.00710 AFIX 43 H8 2 0.693592 0.517675 0.005919 11.00000 -1.20000 AFIX 0 C9 1 0.546227 0.632025 0.138973 11.00000 0.02134 0.02212 = 0.02437 -0.00384 0.00054 0.00043 AFIX 43 H9 2 0.467580 0.512895 0.123940 11.00000 -1.20000 AFIX 0 C10 1 0.885129 1.165111 0.221584 11.00000 0.02253 0.02592 = 0.02410 0.00226 0.00785 -0.00058 AFIX 43 H10 2 0.875456 1.255253 0.301311 11.00000 -1.20000 HKLF 4 REM 2007jmw0010 in P2(1) REM R1 = 0.0331 for 1089 Fo > 4sig(Fo) and 0.0355 for all 1152 data REM 127 parameters refined using 1 restraints END WGHT 0.0257 0.1715 REM Highest difference peak 0.173, deepest hole -0.200, 1-sigma level 0.036 Q1 1 0.5147 0.7476 0.1652 11.00000 0.05 0.17 Q2 1 0.3778 0.9183 0.3357 11.00000 0.05 0.17 Q3 1 0.8442 1.0392 0.2166 11.00000 0.05 0.16 Q4 1 0.4416 0.8222 0.2587 11.00000 0.05 0.15 Q5 1 0.2985 1.0305 0.4172 11.00000 0.05 0.14